1-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazole-3-carboxamide

C11H11F3N6O3 — CID 4773829

IUPAC1-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(CC(F)(F)F)c2)n1
InChIInChI=1S/C11H11F3N6O3/c1-2-18-5-8(20(22)23)9(17-18)10(21)16-7-3-15-19(4-7)6-11(12,13)14/h3-5H,2,6H2,1H3,(H,16,21)
InChIKeyXILRGBVAQAGMHG-UHFFFAOYSA-N
MW332.24 g/mol
LogP1.82
Rot. Bonds5

About 1-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazole-3-carboxamide

1-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazole-3-carboxamide (PubChem CID 4773829) has the molecular formula C11H11F3N6O3 and a molecular weight of 332.24 g/mol. Its IUPAC name is 1-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazole-3-carboxamide
PubChem CID4773829
Molecular FormulaC11H11F3N6O3
Molecular Weight332.24 g/mol
Exact Mass332.08
IUPAC Name1-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(CC(F)(F)F)c2)n1
InChIInChI=1S/C11H11F3N6O3/c1-2-18-5-8(20(22)23)9(17-18)10(21)16-7-3-15-19(4-7)6-11(12,13)14/h3-5H,2,6H2,1H3,(H,16,21)
InChIKeyXILRGBVAQAGMHG-UHFFFAOYSA-N
XLogP1.82
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazole-3-carboxamide (CID 4773829) is 1-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(CC(F)(F)F)c2)n1.
What is the InChIKey of 1-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazole-3-carboxamide?
The InChIKey is XILRGBVAQAGMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N6O3/c1-2-18-5-8(20(22)23)9(17-18)10(21)16-7-3-15-19(4-7)6-11(12,13)14/h3-5H,2,6H2,1H3,(H,16,21).
What are the key properties of 1-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazole-3-carboxamide?
1-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazole-3-carboxamide has a molecular weight of 332.24 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 4773829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).